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NCID-ZINC01627164

 MMsINC code: MMs02273432
Type: Neutral
Formula: C4H9N3O2
SMILES:   O=C(NC)CNC(=O)N
InChI:   InChI=1/C4H9N3O2/c1-6-3(8)2-7-4(5)9/h2H2,1H3,(H,6,8)(H3,5,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.135 g/mol  logS: 0.11711  SlogP: -1.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237451  Sterimol/B1: 2.3751  Sterimol/B2: 2.37553  Sterimol/B3: 2.76339
  Sterimol/B4: 3.60069  Sterimol/L: 11.7241 
 
 Surface and Volume Properties
  Accessible surface: 315.112  Positive charged surface: 247.52  Negative charged surface: 67.592  Volume: 120.75
  Hydrophobic surface: 123.049  Hydrophilic surface: 192.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.